N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

C17H19NO5S — CID 126823942

IUPACN-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)Nc3cc(CO)cc(CO)c3)ccc2O1
InChIInChI=1S/C17H19NO5S/c1-11-4-14-8-16(2-3-17(14)23-11)24(21,22)18-15-6-12(9-19)5-13(7-15)10-20/h2-3,5-8,11,18-20H,4,9-10H2,1H3
InChIKeyBJDVJHVQQXPZDD-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.80
Rot. Bonds5

About N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide

N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (PubChem CID 126823942) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.

Molecular Properties

Compound NameN-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
PubChem CID126823942
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC NameN-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
SMILESCC1Cc2cc(S(=O)(=O)Nc3cc(CO)cc(CO)c3)ccc2O1
InChIInChI=1S/C17H19NO5S/c1-11-4-14-8-16(2-3-17(14)23-11)24(21,22)18-15-6-12(9-19)5-13(7-15)10-20/h2-3,5-8,11,18-20H,4,9-10H2,1H3
InChIKeyBJDVJHVQQXPZDD-UHFFFAOYSA-N
XLogP1.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-N-[2-(methylamino)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 119973166
(2S)-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97220391
2-methyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 166375430
2-methyl-2,3-dihydro-1-benzofuran-5-sulfonyl fluoride
CID 165460112
N-(2-amino-2-cyclopropylethyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 120582443
(2S)-N-(1-amino-2-methylpropan-2-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99603521
(2S)-N-(6-tert-butylpyridazin-3-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 99793673
N-(2-cyclopropyl-1,3-benzoxazol-6-yl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 127424138
(2R)-N-[(1S,2R)-2-(aminomethyl)cyclopentyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 97325780
N-[3-hydroxy-2-(hydroxymethyl)propyl]-N,2-dimethyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 139017544
N-(4-aminocyclohexyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 75430990
N-(4-cyano-6-methyl-2-pyridinyl)-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 126839623

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The IUPAC name of N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide (CID 126823942) is N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide.
What is the SMILES notation for N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The canonical SMILES for N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is CC1Cc2cc(S(=O)(=O)Nc3cc(CO)cc(CO)c3)ccc2O1.
What is the InChIKey of N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
The InChIKey is BJDVJHVQQXPZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5S/c1-11-4-14-8-16(2-3-17(14)23-11)24(21,22)18-15-6-12(9-19)5-13(7-15)10-20/h2-3,5-8,11,18-20H,4,9-10H2,1H3.
What are the key properties of N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide?
N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide has a molecular weight of 349.41 g/mol, XLogP of 1.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(hydroxymethyl)phenyl]-2-methyl-2,3-dihydro-1-benzofuran-5-sulfonamide is sourced from PubChem (CID 126823942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).